Materials Data on TbAgH2C2SO9 by Materials Project

doi:10.17188/1311687

Title: Materials Data on TbAgH2C2SO9 by Materials Project

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Abstract

TbAgC2H2SO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.47 Å. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.68 Å) H–O bond length. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are sevenmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-866806

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; TbAgH2C2SO9; Ag-C-H-O-S-Tb

OSTI Identifier:: 1311687

DOI:: https://doi.org/10.17188/1311687

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                    The Materials Project. Materials Data on TbAgH2C2SO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311687.

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                    The Materials Project. Materials Data on TbAgH2C2SO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311687

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                    The Materials Project. 2020.  
"Materials Data on TbAgH2C2SO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311687.  https://www.osti.gov/servlets/purl/1311687. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1311687,

  title        = {Materials Data on TbAgH2C2SO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TbAgC2H2SO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.47 Å. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.68 Å) H–O bond length. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, one Ag1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, one Ag1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, one Ag1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one H1+ and one S4+ atom.},

  doi          = {10.17188/1311687},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1311687

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